3-(N-Acetyl-L-cystein-S-yl) Acetaminophen Methyl Ester - CAS 1391068-08-8

Catalog:	BB075483
Product Name:	3-(N-Acetyl-L-cystein-S-yl) Acetaminophen Methyl Ester
CAS:	1391068-08-8
Synonyms:	3-(N-Acetyl-L-cystein-S-yl) Acetaminophen Methyl Ester; Methyl (2R)-2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate

Technical Data

IUPAC Name:	methyl (2R)-2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate
Molecular Weight:	326.37
Molecular Formula:	C14H18N2O5S
Canonical SMILES:	CC(=O)NC1=CC(=C(C=C1)O)SCC(C(=O)OC)NC(=O)C
InChI:	InChI=1S/C14H18N2O5S/c1-8(17)15-10-4-5-12(19)13(6-10)22-7-11(14(20)21-3)16-9(2)18/h4-6,11,19H,7H2,1-3H3,(H,15,17)(H,16,18)/t11-/m0/s1
InChI Key:	ZANDXAUAPYAINA-NSHDSACASA-N
Solubility:	Methanol
Appearance:	Off-White to Light Pink Semi Solid
Storage:	4°C
References:	(1) Chen, C., et al. J. Biol. Chem., 283, 4543 (2008) (2) Reith, D., et al. Clin. Exper. Pharmacol. Physiol., 36, 35 (2009) (3) McGill, M. R. and Jaeschke, H. Pharm Res. 30, 2174 (2013).

Complexity:	418
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	326.09364285
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	326.09364285
Rotatable Bond Count:	7
Topological Polar Surface Area:	130Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5